methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate

C30H26ClFN4O5 — CID 137053519

About methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate

methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate (PubChem CID 137053519) has the molecular formula C30H26ClFN4O5 and a molecular weight of 577.01 g/mol. Its IUPAC name is methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate
• PubChem CID: 137053519
• Molecular Formula: C30H26ClFN4O5
• Molecular Weight: 577.01 g/mol
• Exact Mass: 576.16
• IUPAC Name: methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate
• SMILES: COC(=O)Cc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1
• InChI: InChI=1S/C30H26ClFN4O5/c1-39-19-9-8-18(25(12-19)40-2)15-36-16-24-29(30(36)38)23(13-22(34-24)28-20(31)5-4-6-21(28)32)35-26-10-7-17(14-33-26)11-27(37)41-3/h4-10,12-14,16,38H,11,15H2,1-3H3,(H,33,35)
• InChIKey: VSIGOLDBYQESBF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.01
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate?

The IUPAC name of methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate (CID 137053519) is methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate.

What is the SMILES notation for methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate?

The canonical SMILES for methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate is COC(=O)Cc1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1.

What is the InChIKey of methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate?

The InChIKey is VSIGOLDBYQESBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O5/c1-39-19-9-8-18(25(12-19)40-2)15-36-16-24-29(30(36)38)23(13-22(34-24)28-20(31)5-4-6-21(28)32)35-26-10-7-17(14-33-26)11-27(37)41-3/h4-10,12-14,16,38H,11,15H2,1-3H3,(H,33,35).

What are the key properties of methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate?

methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate has a molecular weight of 577.01 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate is sourced from PubChem (CID 137053519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).